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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C6H4O2 (parabenzoquinone)
1Ag D2H
1910171554
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H INChIKey=AZQWKYJCGOJGHM-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is D2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.0000 |
1.4305 |
|
1.4305 |
0.0000 |
0.0000 |
| C2 |
0.0000 |
0.0000 |
-1.4305 |
|
-1.4305 |
0.0000 |
0.0000 |
| C3 |
0.0000 |
1.2701 |
0.6588 |
|
0.6588 |
1.2701 |
0.0000 |
| C4 |
0.0000 |
-1.2701 |
0.6588 |
|
0.6588 |
-1.2701 |
0.0000 |
| C5 |
0.0000 |
-1.2701 |
-0.6588 |
|
-0.6588 |
-1.2701 |
0.0000 |
| C6 |
0.0000 |
1.2701 |
-0.6588 |
|
-0.6588 |
1.2701 |
0.0000 |
| O7 |
0.0000 |
0.0000 |
2.6181 |
|
2.6181 |
0.0000 |
0.0000 |
| O8 |
0.0000 |
0.0000 |
-2.6181 |
|
-2.6181 |
0.0000 |
0.0000 |
| H9 |
0.0000 |
2.1723 |
1.2388 |
|
1.2388 |
2.1723 |
0.0000 |
| H10 |
0.0000 |
-2.1723 |
1.2388 |
|
1.2388 |
-2.1723 |
0.0000 |
| H11 |
0.0000 |
-2.1723 |
-1.2388 |
|
-1.2388 |
-2.1723 |
0.0000 |
| H12 |
0.0000 |
2.1723 |
-1.2388 |
|
-1.2388 |
2.1723 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
C3 |
C4 |
C5 |
C6 |
O7 |
O8 |
H9 |
H10 |
H11 |
H12 |
| C1 |
| 2.8609 |
1.4862 |
1.4862 |
2.4451 |
2.4451 |
1.1876 |
4.0485 |
2.1807 |
2.1807 |
3.4415 |
3.4415 |
| C2 |
2.8609 |
| 2.4451 |
2.4451 |
1.4862 |
1.4862 |
4.0485 |
1.1876 |
3.4415 |
3.4415 |
2.1807 |
2.1807 |
| C3 |
1.4862 |
2.4451 |
| 2.5402 |
2.8617 |
1.3177 |
2.3349 |
3.5144 |
1.0725 |
3.4909 |
3.9308 |
2.1011 |
| C4 |
1.4862 |
2.4451 |
2.5402 |
|
1.3177 |
2.8617 |
2.3349 |
3.5144 |
3.4909 |
1.0725 |
2.1011 |
3.9308 |
| C5 |
2.4451 |
1.4862 |
2.8617 |
1.3177 |
| 2.5402 |
3.5144 |
2.3349 |
3.9308 |
2.1011 |
1.0725 |
3.4909 |
| C6 |
2.4451 |
1.4862 |
1.3177 |
2.8617 |
2.5402 |
| 3.5144 |
2.3349 |
2.1011 |
3.9308 |
3.4909 |
1.0725 |
| O7 |
1.1876 |
4.0485 |
2.3349 |
2.3349 |
3.5144 |
3.5144 |
| 5.2361 |
2.5732 |
2.5732 |
4.4265 |
4.4265 |
| O8 |
4.0485 |
1.1876 |
3.5144 |
3.5144 |
2.3349 |
2.3349 |
5.2361 |
| 4.4265 |
4.4265 |
2.5732 |
2.5732 |
| H9 |
2.1807 |
3.4415 |
1.0725 |
3.4909 |
3.9308 |
2.1011 |
2.5732 |
4.4265 |
| 4.3446 |
5.0013 |
2.4775 |
| H10 |
2.1807 |
3.4415 |
3.4909 |
1.0725 |
2.1011 |
3.9308 |
2.5732 |
4.4265 |
4.3446 |
| 2.4775 |
5.0013 |
| H11 |
3.4415 |
2.1807 |
3.9308 |
2.1011 |
1.0725 |
3.4909 |
4.4265 |
2.5732 |
5.0013 |
2.4775 |
| 4.3446 |
| H12 |
3.4415 |
2.1807 |
2.1011 |
3.9308 |
3.4909 |
1.0725 |
4.4265 |
2.5732 |
2.4775 |
5.0013 |
4.3446 |
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Maximum atom distance is 5.2361Å
between atoms O7 and O8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
C6 |
121.280 |
|
C1 |
C4 |
C5 |
121.280 |
|
C2 |
C5 |
C4 |
121.280 |
|
C2 |
C6 |
C3 |
121.280 |
|
C3 |
C1 |
C4 |
117.440 |
|
C3 |
C1 |
O7 |
121.280 |
|
C4 |
C1 |
O7 |
121.280 |
|
C5 |
C2 |
C6 |
117.440 |
|
C5 |
C2 |
O8 |
121.280 |
|
C6 |
C2 |
O8 |
121.280 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C3 |
H9 |
115.985 |
|
C1 |
C4 |
H10 |
115.985 |
|
C2 |
C5 |
H11 |
115.985 |
|
C2 |
C6 |
H12 |
115.985 |
|
C3 |
C6 |
H12 |
122.735 |
|
C4 |
C5 |
H11 |
122.735 |
|
C5 |
C4 |
H10 |
122.735 |
|
C6 |
C3 |
H9 |
122.735 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.